N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide

C24H26FN3O3S2 — CID 56944383

About N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide

N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide (PubChem CID 56944383) has the molecular formula C24H26FN3O3S2 and a molecular weight of 487.62 g/mol. Its IUPAC name is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
• PubChem CID: 56944383
• Molecular Formula: C24H26FN3O3S2
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.14
• IUPAC Name: N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
• SMILES: O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1
• InChI: InChI=1S/C24H26FN3O3S2/c25-19-7-8-20-21(16-19)31-27-24(20)17-9-13-28(14-10-17)12-4-3-11-26-33(29,30)23-15-18-5-1-2-6-22(18)32-23/h1-2,5-8,15-17,26H,3-4,9-14H2
• InChIKey: GXZWKZAOGQRNTL-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?

The IUPAC name of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide (CID 56944383) is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide.

What is the SMILES notation for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?

The canonical SMILES for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide is O=S(=O)(NCCCCN1CCC(c2noc3cc(F)ccc23)CC1)c1cc2ccccc2s1.

What is the InChIKey of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?

The InChIKey is GXZWKZAOGQRNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3S2/c25-19-7-8-20-21(16-19)31-27-24(20)17-9-13-28(14-10-17)12-4-3-11-26-33(29,30)23-15-18-5-1-2-6-22(18)32-23/h1-2,5-8,15-17,26H,3-4,9-14H2.

What are the key properties of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?

N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 487.62 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 56944383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).